[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate

C22H20N2O3 — CID 19218965

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
SMILESCc1ccc(C)c(OCCCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c1
InChIInChI=1S/C22H20N2O3/c1-16-5-6-17(2)21(12-16)26-11-3-4-22(25)27-20-9-7-18(8-10-20)13-19(14-23)15-24/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyOVPRCNJWSOMMLF-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.50
Rot. Bonds7

About [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate

[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate (PubChem CID 19218965) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
PubChem CID19218965
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
SMILESCc1ccc(C)c(OCCCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c1
InChIInChI=1S/C22H20N2O3/c1-16-5-6-17(2)21(12-16)26-11-3-4-22(25)27-20-9-7-18(8-10-20)13-19(14-23)15-24/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyOVPRCNJWSOMMLF-UHFFFAOYSA-N
XLogP4.50
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19217544
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39113898
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19219161
(4-cyanophenyl) 4-(4-chloro-2-methylphenoxy)butanoate
CID 2471189
bis(4-methylphenyl) hexanedioate
CID 521615
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
3-[4-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22684221
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19218392

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate (CID 19218965) is [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate is Cc1ccc(C)c(OCCCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate?
The InChIKey is OVPRCNJWSOMMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-16-5-6-17(2)21(12-16)26-11-3-4-22(25)27-20-9-7-18(8-10-20)13-19(14-23)15-24/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate?
[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate has a molecular weight of 360.41 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate is sourced from PubChem (CID 19218965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).